MMsINC Database Search


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MMsINC code: MMs02328910

Type: Ionized
Formula: C₂₀H₃₁ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)C)C1CCCCC1

InChI:

InChI=1/C20H30ClNO2/c1-16(15-22-11-13-24-14-12-22)20(23,17-5-3-2-4-6-17)18-7-9-19(21)10-8-18/h7-10,16-17,23H,2-6,11-15H2,1H3/p+1/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6473 kcal/mol

Physical Properties
Molecular Weight: 352.926 g/mol	logS: -4.63308	SlogP: 2.9706	Reactive groups: 0

Topological Properties
Globularity: 0.357061	Sterimol/B1: 2.27948	Sterimol/B2: 2.60141	Sterimol/B3: 7.0428
Sterimol/B4: 8.21767	Sterimol/L: 14.2995

Surface and Volume Properties
Accessible surface: 580.19	Positive charged surface: 407.962	Negative charged surface: 172.227	Volume: 363.75
Hydrophobic surface: 515.956	Hydrophilic surface: 64.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02328909
NCID-ZINC01698631